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- ChemComp-FHF: N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methyl-3-oxohex... -

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Basic information

EntryDatabase: PDB chemical components / ID: FHF
NameName: N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methyl-3-oxohexyl)-N-hydroxyformamide

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Chemical information

Composition
Formula: C19H28FN3O4 / Number of atoms: 55 / Formula weight: 381.442 / Formal charge: 0
Others

3u7m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FHF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U7M
History
Create componentOct 20, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(Nc1ccccc1F)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C
CACTVS 3.370CCCC[CH](CN(O)C=O)C(=O)[CH](NC(=O)Nc1ccccc1F)C(C)C
OpenEye OEToolkits 1.7.2CCCCC(CN(C=O)O)C(=O)C(C(C)C)NC(=O)Nc1ccccc1F

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SMILES CANONICAL

CACTVS 3.370CCCC[C@H](CN(O)C=O)C(=O)[C@@H](NC(=O)Nc1ccccc1F)C(C)C
OpenEye OEToolkits 1.7.2CCCC[C@H](CN(C=O)O)C(=O)[C@H](C(C)C)NC(=O)Nc1ccccc1F

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InChI

InChI 1.03InChI=1S/C19H28FN3O4/c1-4-5-8-14(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-10-7-6-9-15(16)20/h6-7,9-10,12-14,17,27H,4-5,8,11H2,1-3H3,(H2,21,22,26)/t14-,17+/m1/s1

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InChIKey

InChI 1.03OWFALUNDSZEADU-PBHICJAKSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-fluorophenyl)-3-[(3S,5R)-5-{[formyl(hydroxy)amino]methyl}-2-methyl-4-oxononan-3-yl]urea
OpenEye OEToolkits 1.7.2N-[(2R,4S)-2-butyl-4-[(2-fluorophenyl)carbamoylamino]-5-methyl-3-oxidanylidene-hexyl]-N-oxidanyl-methanamide

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PDB entries

Showing all 1 items

PDB-3u7m:
Crystal structures of the Staphylococcus aureus peptide deformylase in complex with two classes of new inhibitors

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